The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

Christoph Steinbeck; Yongquan Han; Stefan Kuhn; Oliver Horlacher; Edgar Luttmann; Egon Willighagen

doi:10.1021/ci025584y

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):493-500. doi: 10.1021/ci025584y.

Authors

Christoph Steinbeck¹, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen

Affiliation

¹ Max-Planck-Institute of Chemical Ecology, Jena, Germany. c.steinbeck@uni-koeln.de

Abstract

The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Application scenarios as well as access information for interested users and potential contributors are given.